I am working in material studio (windows). A 7x7 and 8x8 graphene sheet where 3 carbon atoms are replaced by nitrogen by creating a hole. all the nitrogen atoms are pyridinic nitrogen in the sheet. Using DMole3 calculation during optimization it produces an error. I need to know the reason of this error and how to solve the problem? If anyone can help me, will be accepted thankfully. I am attaching a copy of error message.
Advance thanks is remaining for the fellow participants.
Keshab K. Adhikary